[
  {
    "molid": "mol4108",
    "smiles": "CNc1cc(NC)ncn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1cc(NC)ncn1",
        "std_free_energy": -6.050969123840332,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1cc(NC)[nH+]cn1",
        "std_free_energy": -4.027317047119141,
        "relative_population": 0.4234116928429073
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1cc([NH2+]C)ncn1",
        "std_free_energy": -4.3361005783081055,
        "relative_population": 0.5765883071570927
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.39,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]